#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010485
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  217
_journal_page_last  219
_publ_section_title
;
Bis(diphenylphosphino)methanetetradecacarbonylhexairidium Dichloromethane
 Solvate
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
loop_
_publ_author_name
  'Mazzanti, Marinella'
  'Roulet, Raymond'
  'Schenk, Kurt J.'
_chemical_formula_moiety  'C39 H22 Ir6 O14 P2, C H2 Cl2'
_chemical_formula_sum  'C40 H24 Cl2 Ir6 O14 P2'
_chemical_formula_weight  2014.4
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  11.144(3)
_cell_length_b  15.667(4)
_cell_length_c  13.048(5)
_cell_angle_alpha  90.00
_cell_angle_beta  96.32(3)
_cell_angle_gamma  90.00
_cell_volume  2264.2(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  140(2)
_exptl_crystal_density_diffrn  2.952
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0951
_refine_ls_wR_factor_obs  0.2013
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ir1 0.16870(11) 0.2500 0.44678(13) 0.0202(4) Uani d SU 1 . Ir
  Ir2 0.11221(7) 0.16205(6) 0.26224(10) 0.0201(3) Uani d U 1 . Ir
  Ir3 -0.10533(11) 0.2500 0.22893(14) 0.0242(4) Uani d SU 1 . Ir
  Ir4 -0.05151(8) 0.16229(6) 0.41066(10) 0.0224(3) Uani d U 1 . Ir
  C11 0.335(3)  0.2500 0.469(3)  0.022(3) Uani d SU 1 . C
  O11 0.4389(17) 0.2500 0.497(2)  0.022(6) Uani d SU 1 . O
  C12 0.163(3)  0.2500 0.592(4)  0.025(9) Uiso d S 1 . C
  O12 0.153(2)  0.2500 0.672(3)  0.045(7) Uani d SU 1 . O
  C2 0.062(2)  0.0651(16) 0.190(2)  0.027(6) Uiso d . 1 . C
  O2 0.0239(19) 0.0067(15) 0.142(2)  0.062(7) Uiso d . 1 . O
  C3 -0.2002(19) 0.1627(16) 0.156(3)  0.026(2) Uani d U 1 . C
  O3 -0.2597(15) 0.1121(11) 0.1229(16) 0.032(5) Uiso d . 1 . O
  C41 -0.1111(18) 0.0552(14) 0.365(2)  0.016(5) Uiso d . 1 . C
  O41 -0.1471(15) -0.0097(10) 0.3317(18) 0.037(5) Uani d U 1 . O
  C42 -0.0737(19) 0.1408(17) 0.548(3)  0.024(2) Uani d U 1 . C
  O42 -0.0936(15) 0.1307(13) 0.6273(18) 0.040(5) Uani d U 1 . O
  C124 0.1547(17) 0.1145(14) 0.401(2)  0.012(5) Uiso d . 1 . C
  O124 0.1965(12) 0.0539(10) 0.4434(15) 0.0220(10)
  Uani d U 1 . O
  C232 0.036(3)  0.2500 0.130(4)  0.0230(10)
  Uani d SU 1 . C
  O232 0.0449(19) 0.2500 0.048(2)  0.028(3) Uani d SU 1 . O
  C434 -0.195(3)  0.2500 0.377(3)  0.019(8) Uiso d S 1 . C
  O434 -0.3012(17) 0.2500 0.395(2)  0.023(4) Uani d SU 1 . O
  C 0.392(2)  0.2500 0.243(3)  0.003(6) Uiso d S 1 . C
  P 0.3036(5) 0.1509(4) 0.2105(6) 0.0160(10)
  Uiso d . 1 . P
  C21 0.3989(18) 0.0724(15) 0.277(3)  0.026(5) Uani d U 1 . C
  C22 0.358(2)  -0.0130(16) 0.278(3)  0.040(5) Uani d U 1 . C
  C23 0.427(2)  -0.0771(16) 0.326(3)  0.037(5) Uani d U 1 . C
  C24 0.540(2)  -0.054(2)  0.389(3)  0.050(7) Uani d U 1 . C
  C25 0.578(2)  0.0299(19) 0.388(2)  0.032(4) Uani d U 1 . C
  C26 0.5099(18) 0.0967(19) 0.335(3)  0.033(5) Uani d U 1 . C
  C31 0.3179(19) 0.1255(15) 0.074(2)  0.018(5) Uiso d . 1 . C
  C32 0.223(2)  0.1189(16) 0.002(3)  0.041(7) Uani d U 1 . C
  C33 0.235(2)  0.1026(18) -0.103(3)  0.047(7) Uani d U 1 . C
  C34 0.452(3)  0.103(2)  -0.054(3)  0.049(9) Uiso d . 1 . C
  C35 0.356(2)  0.0947(19) -0.129(3)  0.050(8) Uani d U 1 . C
  C36 0.437(2)  0.1202(17) 0.050(3)  0.029(7) Uiso d . 1 . C
  Cl1 0.1329(19) -0.1541(14) 0.108(2)  0.088(7) Uiso d P 0.50 . Cl
  C1 -0.146(4)  0.2500 -0.154(4)  0.050(10)
  Uiso d S 1 . C
  Cl2 -0.280(3)  0.199(2)  -0.114(4)  0.18(2) Uiso d P 0.50 . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ir1 0.0134(6) 0.0208(8) 0.0286(9) 0.000 0.0126(7) 0.000
  Ir2 0.0110(4) 0.0207(6) 0.0309(7) -0.0029(4) 0.0141(5) -0.0023(5)
  Ir3 0.0102(6) 0.0306(9) 0.0333(9) 0.000 0.0112(7) 0.000
  Ir4 0.0146(5) 0.0223(6) 0.0330(7) -0.0020(4) 0.0161(5) -0.0006(5)
  O11 0.0139(13) 0.042(15) 0.012(16) 0.000 0.008(12) 0.000
  O12 0.027(14) 0.08(2)  0.0278(15) 0.000 0.003(16) 0.000
  C3 0.0119(13) 0.030(2) 0.035(2) -0.009(11) -0.004(12) -0.012(15)
  O41 0.045(11) 0.015(3) 0.057(17) -0.007(9) 0.034(12) -0.006(11)
  C42 0.005(4) 0.037(7) 0.0322(11) 0.005(11) 0.002(13) -0.004(16)
  O42 0.037(11) 0.055(13) 0.0294(14) -0.029(11) 0.006(12) -0.009(13)
  O124 0.016(2) 0.0208(13) 0.031(2) -0.004(7) 0.010(9) -0.011(9)
  C232 0.013(2) 0.026(4) 0.0293(11) 0.000 0.005(10) 0.000
  O232 0.017(5) 0.037(8) 0.028(2) 0.000 0.000(14) 0.000
  O434 0.014(3) 0.027(13) 0.031(5) 0.000 0.017(12) 0.000
  C22 0.054(12) 0.019(12) 0.07(3)  0.020(14) 0.048(17) 0.013(17)
  C24 0.052(13) 0.044(9) 0.07(2)  0.036(15) 0.050(16) 0.044(18)
  C25 0.044(15) 0.045(10) 0.030(18) 0.018(15) 0.017(16) 0.025(17)
  C26 0.028(12) 0.046(10) 0.05(2)  0.003(14) 0.018(16) -0.025(18)
  C32 0.043(15) 0.021(16) 0.070(17) -0.024(14) 0.029(19) -0.026(17)
  C33 0.042(10) 0.043(19) 0.070(17) -0.018(15) 0.044(17) -0.04(2)
  C35 0.041(11) 0.05(2)  0.073(19) -0.037(16) 0.042(17) -0.04(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ir1 Ir2 . 2.786(2) yes
  Ir1 Ir4 . 2.807(2) yes
  Ir2 Ir3 . 2.781(2) yes
  Ir2 Ir4 . 2.803(2) yes
  Ir2 Ir2 4_565 2.756(2) yes
  Ir3 Ir4 . 2.749(2) yes
  Ir4 Ir4 4_565 2.748(2) yes
  Ir2 P . 2.313(6) yes
  C P . 1.859(15) yes
  P C21 . 1.79(2) yes
  P C31 . 1.85(3) yes
  Ir1 C11 . 1.85(3) yes
  Ir1 C12 . 1.90(4) yes
  Ir2 C2 . 1.84(3) yes
  Ir3 C3 . 1.92(3) yes
  Ir4 C41 . 1.88(2) yes
  Ir4 C42 . 1.87(3) yes
  Ir1 C124 . 2.20(2) yes
  Ir2 C124 . 1.97(2) yes
  Ir4 C124 . 2.43(2) yes
  Ir2 C232 . 2.30(4) yes
  Ir3 C232 . 2.14(4) yes
  Ir3 C434 . 2.27(4) yes
  Ir4 C434 . 2.12(2) yes
  Ir1 Ir2 4_565 2.786(2) ?
  Ir1 Ir4 4_565 2.807(2) ?
  Ir1 C124 4_565 2.20(2) ?
  Ir3 C3 4_565 1.92(3) ?
  Ir3 Ir4 4_565 2.749(2) ?
  Ir3 Ir2 4_565 2.781(2) ?
  C11 O11 . 1.17(4) ?
  C12 O12 . 1.06(5) ?
  C2 O2 . 1.17(3) ?
  C3 O3 . 1.09(3) ?
  C41 O41 . 1.16(3) ?
  C42 O42 . 1.09(3) ?
  C124 O124 . 1.17(3) ?
  C232 O232 . 1.09(5) ?
  C232 Ir2 4_565 2.30(4) ?
  C434 O434 . 1.23(3) ?
  C434 Ir4 4_565 2.12(2) ?
  C P 4_565 1.859(15) ?
  C21 C22 . 1.41(3) ?
  C21 C26 . 1.43(3) ?
  C22 C23 . 1.37(4) ?
  C23 C24 . 1.47(4) ?
  C24 C25 . 1.38(4) ?
  C25 C26 . 1.43(4) ?
  C31 C32 . 1.34(4) ?
  C31 C36 . 1.40(3) ?
  C32 C33 . 1.41(5) ?
  C33 C35 . 1.43(3) ?
  C34 C35 . 1.37(4) ?
  C34 C36 . 1.41(5) ?
  Cl1 C1 3 1.62(3) ?
  Cl1 Cl2 3 1.78(3) ?
  C1 Cl1 3 1.62(3) ?
  C1 Cl1 2 1.62(3) ?
  C1 Cl2 . 1.83(5) ?
  C1 Cl2 4_565 1.83(5) ?
  Cl2 Cl2 4_565 1.61(6) ?
  Cl2 Cl1 3 1.78(3) ?